6-(4-ethylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 539261
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n12c(C(=O)NC3CCOCC3)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NC1CCOCC1
• InChI: InChI=1S/C19H21N3O2S/c1-2-13-3-5-14(6-4-13)16-11-22-17(12-25-19(22)21-16)18(23)20-15-7-9-24-10-8-15/h3-6,11-12,15H,2,7-10H2,1H3,(H,20,23)
• InChIKey: BLUNZLFCCISADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-(tetrahydro-2H-pyran-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.12848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7381785
• LogD (pH = 7.4): 2.7397993
• Log P: 2.73982
• 摩尔折射率: 110.2469 cm^3
• 极化性: 38.53668 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.51
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3